5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole

C15H10ClFN4O2 — CID 686289

IUPAC5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole
SMILESFc1cccc(Cl)c1Cn1nnc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H10ClFN4O2/c16-11-2-1-3-12(17)10(11)7-21-19-15(18-20-21)9-4-5-13-14(6-9)23-8-22-13/h1-6H,7-8H2
InChIKeyRMCVPFPCKDTWRN-UHFFFAOYSA-N
MW332.72 g/mol
LogP2.91
Rot. Bonds3

About 5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole

5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole (PubChem CID 686289) has the molecular formula C15H10ClFN4O2 and a molecular weight of 332.72 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole
PubChem CID686289
Molecular FormulaC15H10ClFN4O2
Molecular Weight332.72 g/mol
Exact Mass332.05
IUPAC Name5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole
SMILESFc1cccc(Cl)c1Cn1nnc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H10ClFN4O2/c16-11-2-1-3-12(17)10(11)7-21-19-15(18-20-21)9-4-5-13-14(6-9)23-8-22-13/h1-6H,7-8H2
InChIKeyRMCVPFPCKDTWRN-UHFFFAOYSA-N
XLogP2.91
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole (CID 686289) is 5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole is Fc1cccc(Cl)c1Cn1nnc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole?
The InChIKey is RMCVPFPCKDTWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4O2/c16-11-2-1-3-12(17)10(11)7-21-19-15(18-20-21)9-4-5-13-14(6-9)23-8-22-13/h1-6H,7-8H2.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole?
5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole has a molecular weight of 332.72 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2-[(2-chloro-6-fluorophenyl)methyl]tetrazole is sourced from PubChem (CID 686289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).